| Dataset Name | SOTA Method | Metric | Trend | ||
|---|---|---|---|---|---|
| MD17 Malonaldehyde | 2F-Dis. | MAE (kcal/mol)0.0129 | 16 | 4d ago | |
| MD17 Naphthalene | Allegro | MAE (kcal/mol)0.0046 | 14 | 4d ago | |
| MD17 Ethanol | 2F-Dis. | MAE (kcal/mol)0.0065 | 14 | 4d ago | |
| MD17 Toluene | MAE (kcal/mol)0.09 | 13 | 4d ago | ||
| MD17 Salicylic acid | SchNet | MAE (kcal/mol)0.1 | 13 | 4d ago | |
| MD17 Uracil | SchNet | MAE (kcal/mol)0.1 | 11 | 4d ago | |
| MD17 Aspirin | SchNet | MAE (kcal/mol)0.12 | 11 | 4d ago | |
| rMD17 | LEFTNet | Aspirin MAE (meV)2.1 | 10 | 4d ago | |
| Chair-to-boat | MōLe | MAE (mHa)0.08 | 8 | 4d ago | |
| Dihedral scan | MōLe | MAE (mHa)0.22 | 8 | 4d ago | |
| Diels-Alder reaction | eSEN (∆-MP2) | MAE (mHa)1.15 | 8 | 4d ago | |
| PubChem | MōLe | MAE (mHa)1.63 | 8 | 4d ago | |
| Amino acids | MACE (∆-MP2) | MAE (mHa)0.49 | 8 | 4d ago | |
| QM7 (test) | MōLe | MAE (mHa)0.12 | 8 | 4d ago | |
| rMD17 revised (test) | NequIP | Aspirin Energy19.5 | 8 | 4d ago | |
| MD17 Benzene | MAE (kcal/mol)0.04 | 6 | 4d ago | ||
| MD17 uracil Revised | MACE | MAE0.0115 | 3 | 4d ago | |
| MD17 toluene Revised | 2F-Dis. | MAE0.0051 | 3 | 4d ago | |
| MD17 salicyl. Revised | 2F-Dis. | MAE0.0174 | 3 | 4d ago | |
| MD17 paracet. Revised | MACE | MAE0.03 | 3 | 4d ago | |
| MD17 benzene Revised | 2F-Dis. | MAE0.0013 | 3 | 4d ago | |
| MD17 aspirin Revised | 2F-Dis. | MAE0.0465 | 3 | 4d ago | |
| Transformer Models Energy Data (PC2) | Strubell et al. | BERT-base Performance Score55.1 | 2 | 4d ago | |
| Transformer Models Energy Data PC1 | Strubell et al. | BERT-base Score57.9 | 2 | 4d ago |
